1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 401763
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n12c(nc(cc1N1CCC(C(=O)NCc3ccc(cc3)C)CC1)C)cc(n2)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)C1CCN(CC1)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C22H27N5O/c1-15-4-6-18(7-5-15)14-23-22(28)19-8-10-26(11-9-19)21-13-16(2)24-20-12-17(3)25-27(20)21/h4-7,12-13,19H,8-11,14H2,1-3H3,(H,23,28)
• InChIKey: LZZYUWKMWGQXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(4-methylbenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.287153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8404055
• LogD (pH = 7.4): 2.8407817
• Log P: 2.8407865
• 摩尔折射率: 121.3931 cm^3
• 极化性: 41.77211 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4